FMO DATABASE

FMODB ID: XQN5Y

Calculation Name: 2QVG-A-Xray32

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2QVG

Chain ID: A

ChEMBL ID:

UniProt ID: Q5ZSR0

Base Structure: X-ray

Registration Date: 2018-09-07

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE.
Water	Apo structure with with a 3 angstrom solvent shell.
Procedure	Auto-FMO protocol ver. 1.20180227

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	251
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1539790.50934
FMO2-HF: Nuclear repulsion	1478953.019662
FMO2-HF: Total energy	-60837.489679
FMO2-MP2: Total energy	-61013.729485

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:6:ACE)

Summations of interaction energy for fragment #1(A:6:ACE)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
0.835	2.587	0.099	-0.907	-0.943	-0.004

Interaction energy analysis for fragmet #1(A:6:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.052 / q_NPA : 0.016

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	8	VAL	0	0.016	0.040	3.847	0.571	1.405	-0.011	-0.372	-0.452	-0.001
4	A	9	ASP	-1	-0.783	-0.843	5.523	0.205	0.205	0.000	0.000	0.000	0.000
5	A	10	ILE	0	-0.003	-0.009	7.164	0.148	0.148	0.000	0.000	0.000	0.000
6	A	11	LEU	0	0.019	0.026	10.547	-0.082	-0.082	0.000	0.000	0.000	0.000
7	A	12	TYR	0	-0.026	-0.023	12.507	0.057	0.057	0.000	0.000	0.000	0.000
8	A	13	LEU	0	0.018	0.006	16.085	-0.016	-0.016	0.000	0.000	0.000	0.000
9	A	14	GLH	0	-0.040	-0.082	18.973	0.020	0.020	0.000	0.000	0.000	0.000
10	A	15	ASP	-1	-0.765	-0.876	21.842	-0.075	-0.075	0.000	0.000	0.000	0.000
11	A	16	ASP	-1	-0.798	-0.866	24.684	-0.053	-0.053	0.000	0.000	0.000	0.000
12	A	17	GLU	-1	-0.736	-0.859	24.983	-0.114	-0.114	0.000	0.000	0.000	0.000
13	A	18	VAL	0	0.030	0.020	25.326	-0.006	-0.006	0.000	0.000	0.000	0.000
14	A	19	ASP	-1	-0.792	-0.868	23.894	-0.043	-0.043	0.000	0.000	0.000	0.000
15	A	20	ILE	0	-0.026	-0.011	19.910	0.001	0.001	0.000	0.000	0.000	0.000
16	A	21	GLN	0	0.047	0.018	20.680	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	22	SER	0	-0.104	-0.046	22.214	0.003	0.003	0.000	0.000	0.000	0.000
18	A	23	VAL	0	0.045	0.022	17.623	0.006	0.006	0.000	0.000	0.000	0.000
19	A	24	GLU	-1	-0.816	-0.892	16.913	-0.172	-0.172	0.000	0.000	0.000	0.000
20	A	25	ARG	1	0.952	0.983	18.084	0.069	0.069	0.000	0.000	0.000	0.000
21	A	26	VAL	0	-0.044	-0.021	19.656	0.006	0.006	0.000	0.000	0.000	0.000
22	A	27	PHE	0	0.071	0.020	14.627	0.015	0.015	0.000	0.000	0.000	0.000
23	A	28	HIS	0	0.020	0.021	16.104	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	29	LYS	1	0.870	0.939	17.325	0.044	0.044	0.000	0.000	0.000	0.000
25	A	30	ILE	0	-0.037	0.025	15.380	0.011	0.011	0.000	0.000	0.000	0.000
26	A	31	SER	0	0.033	0.002	12.101	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	32	SER	0	0.024	0.041	14.282	-0.015	-0.015	0.000	0.000	0.000	0.000
28	A	33	LEU	0	0.002	-0.008	9.698	-0.055	-0.055	0.000	0.000	0.000	0.000
29	A	34	ILE	0	-0.017	0.013	8.850	-0.067	-0.067	0.000	0.000	0.000	0.000
30	A	35	LYS	1	0.864	0.930	6.478	1.316	1.316	0.000	0.000	0.000	0.000
31	A	36	ILE	0	-0.011	-0.009	9.375	0.007	0.007	0.000	0.000	0.000	0.000
32	A	37	GLU	-1	-0.884	-0.924	11.269	-0.543	-0.543	0.000	0.000	0.000	0.000
33	A	38	ILE	0	0.007	-0.006	13.157	0.055	0.055	0.000	0.000	0.000	0.000
34	A	39	ALA	0	0.010	0.023	16.649	-0.014	-0.014	0.000	0.000	0.000	0.000
35	A	40	LYS	1	0.852	0.907	18.194	0.149	0.149	0.000	0.000	0.000	0.000
36	A	41	SER	0	0.008	-0.038	21.186	0.013	0.013	0.000	0.000	0.000	0.000
37	A	42	GLY	0	0.059	0.022	20.772	-0.010	-0.010	0.000	0.000	0.000	0.000
38	A	43	ASN	0	0.018	0.034	20.473	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	44	GLN	0	0.035	0.030	18.455	0.009	0.009	0.000	0.000	0.000	0.000
40	A	45	ALA	0	0.021	0.004	16.504	-0.026	-0.026	0.000	0.000	0.000	0.000
41	A	46	LEU	0	-0.005	0.001	15.739	-0.023	-0.023	0.000	0.000	0.000	0.000
42	A	47	ASP	-1	-0.737	-0.843	16.883	-0.137	-0.137	0.000	0.000	0.000	0.000
43	A	48	MET	0	-0.009	0.003	13.382	-0.015	-0.015	0.000	0.000	0.000	0.000
44	A	49	LEU	0	-0.017	0.006	11.237	-0.065	-0.065	0.000	0.000	0.000	0.000
45	A	50	TYR	0	-0.050	-0.048	12.966	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	51	GLY	0	-0.059	-0.011	14.901	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	52	ARG	1	0.812	0.894	15.381	0.118	0.118	0.000	0.000	0.000	0.000
48	A	53	ASN	0	-0.016	-0.019	19.133	-0.009	-0.009	0.000	0.000	0.000	0.000
49	A	54	LYS	1	0.911	0.936	20.729	0.135	0.135	0.000	0.000	0.000	0.000
50	A	55	GLU	-1	-0.781	-0.836	16.102	-0.261	-0.261	0.000	0.000	0.000	0.000
51	A	56	ASN	0	-0.052	-0.019	12.996	0.037	0.037	0.000	0.000	0.000	0.000
52	A	57	LYS	1	0.990	0.987	10.565	0.187	0.187	0.000	0.000	0.000	0.000
53	A	58	ILE	0	-0.070	-0.015	8.218	-0.198	-0.198	0.000	0.000	0.000	0.000
54	A	59	HIS	0	0.005	-0.017	4.986	-0.027	-0.027	0.000	0.000	0.000	0.000
55	A	60	PRO	0	-0.040	-0.008	4.986	-0.139	-0.114	-0.001	-0.001	-0.022	0.000
56	A	61	LYS	1	0.915	0.967	4.098	-1.646	-1.569	-0.001	-0.016	-0.061	0.000
57	A	62	LEU	0	-0.004	-0.011	7.492	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	63	ILE	0	0.023	0.020	11.027	-0.076	-0.076	0.000	0.000	0.000	0.000
59	A	64	LEU	0	-0.049	-0.012	13.747	0.028	0.028	0.000	0.000	0.000	0.000
60	A	65	LEU	0	0.038	0.007	16.681	-0.022	-0.022	0.000	0.000	0.000	0.000
61	A	66	ASP	-1	-0.727	-0.782	19.779	-0.022	-0.022	0.000	0.000	0.000	0.000
62	A	67	ILE	0	-0.041	-0.019	23.005	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	68	ASN	0	-0.031	-0.012	25.668	0.003	0.003	0.000	0.000	0.000	0.000
64	A	69	ILE	0	0.029	0.030	24.511	0.000	0.000	0.000	0.000	0.000	0.000
65	A	70	PRO	0	-0.006	-0.008	28.394	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	71	LYS	1	0.924	0.956	29.906	0.044	0.044	0.000	0.000	0.000	0.000
67	A	72	MET	0	-0.021	0.024	22.466	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	73	ASN	0	0.026	0.024	26.596	0.008	0.008	0.000	0.000	0.000	0.000
69	A	74	GLY	0	0.074	0.020	23.420	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	75	ILE	0	-0.002	-0.006	23.327	0.004	0.004	0.000	0.000	0.000	0.000
71	A	76	GLU	-1	-0.956	-0.980	25.022	-0.020	-0.020	0.000	0.000	0.000	0.000
72	A	77	PHE	0	0.033	0.024	16.379	0.001	0.001	0.000	0.000	0.000	0.000
73	A	78	LEU	0	-0.003	-0.014	19.160	0.001	0.001	0.000	0.000	0.000	0.000
74	A	79	LYS	1	0.887	0.944	21.156	0.005	0.005	0.000	0.000	0.000	0.000
75	A	80	GLU	-1	-0.683	-0.772	21.423	-0.044	-0.044	0.000	0.000	0.000	0.000
76	A	81	LEU	0	-0.015	0.025	14.588	0.000	0.000	0.000	0.000	0.000	0.000
77	A	82	ARG	1	0.801	0.898	15.151	-0.082	-0.082	0.000	0.000	0.000	0.000
78	A	83	ASP	-1	-0.841	-0.898	19.855	0.024	0.024	0.000	0.000	0.000	0.000
79	A	84	ASP	-1	-0.800	-0.842	17.096	-0.014	-0.014	0.000	0.000	0.000	0.000
80	A	85	SER	0	0.032	0.021	17.065	0.004	0.004	0.000	0.000	0.000	0.000
81	A	86	SER	0	-0.031	-0.020	13.096	0.036	0.036	0.000	0.000	0.000	0.000
82	A	87	PHE	0	-0.072	-0.030	12.031	0.011	0.011	0.000	0.000	0.000	0.000
83	A	88	THR	0	-0.002	0.006	13.450	0.002	0.002	0.000	0.000	0.000	0.000
84	A	89	ASP	-1	-0.908	-0.952	10.436	0.338	0.338	0.000	0.000	0.000	0.000
85	A	90	ILE	0	-0.049	-0.005	9.602	0.051	0.051	0.000	0.000	0.000	0.000
86	A	91	GLU	-1	-0.796	-0.893	11.505	0.176	0.176	0.000	0.000	0.000	0.000
87	A	92	VAL	0	-0.007	-0.016	13.556	-0.028	-0.028	0.000	0.000	0.000	0.000
88	A	93	PHE	0	-0.020	-0.012	15.672	0.010	0.010	0.000	0.000	0.000	0.000
89	A	94	VAL	0	-0.009	0.011	18.540	-0.017	-0.017	0.000	0.000	0.000	0.000
90	A	95	LEU	0	-0.011	-0.020	21.134	0.007	0.007	0.000	0.000	0.000	0.000
91	A	96	THR	0	0.040	0.001	23.132	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	97	ALA	0	0.018	0.008	26.886	0.003	0.003	0.000	0.000	0.000	0.000
93	A	98	ALA	0	-0.018	-0.016	30.097	0.002	0.002	0.000	0.000	0.000	0.000
94	A	99	TYR	0	0.066	0.080	26.538	0.000	0.000	0.000	0.000	0.000	0.000
95	A	100	THR	0	-0.030	-0.017	30.396	0.001	0.001	0.000	0.000	0.000	0.000
96	A	101	SER	0	0.031	-0.009	32.115	0.003	0.003	0.000	0.000	0.000	0.000
97	A	102	LYS	1	1.009	1.012	33.053	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	103	ASP	-1	-0.735	-0.856	28.533	0.007	0.007	0.000	0.000	0.000	0.000
99	A	104	LYS	1	0.921	0.978	28.916	-0.033	-0.033	0.000	0.000	0.000	0.000
100	A	105	LEU	0	0.011	-0.001	29.567	0.003	0.003	0.000	0.000	0.000	0.000
101	A	106	ALA	0	-0.017	0.005	29.199	0.002	0.002	0.000	0.000	0.000	0.000
102	A	107	PHE	0	0.062	0.028	24.321	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	108	GLU	-1	-0.822	-0.871	25.144	0.060	0.060	0.000	0.000	0.000	0.000
104	A	109	SER	0	-0.012	0.030	26.354	0.005	0.005	0.000	0.000	0.000	0.000
105	A	110	LEU	0	-0.012	0.008	22.422	0.000	0.000	0.000	0.000	0.000	0.000
106	A	111	ASN	0	0.001	0.001	17.540	0.001	0.001	0.000	0.000	0.000	0.000
107	A	112	ILE	0	-0.019	-0.001	19.158	0.006	0.006	0.000	0.000	0.000	0.000
108	A	113	ARG	1	0.910	0.972	15.008	-0.217	-0.217	0.000	0.000	0.000	0.000
109	A	114	GLY	0	-0.006	-0.010	19.445	0.002	0.002	0.000	0.000	0.000	0.000
110	A	115	HIS	0	0.018	0.026	21.342	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	116	LEU	0	-0.022	-0.028	19.190	0.007	0.007	0.000	0.000	0.000	0.000
112	A	117	ILE	0	0.004	0.002	23.742	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.848	0.956	25.454	0.028	0.028	0.000	0.000	0.000	0.000
114	A	119	PRO	0	-0.003	-0.014	26.449	0.002	0.002	0.000	0.000	0.000	0.000
115	A	120	LEU	0	0.044	0.014	18.808	0.006	0.006	0.000	0.000	0.000	0.000
116	A	121	ASP	-1	-0.794	-0.881	22.609	0.007	0.007	0.000	0.000	0.000	0.000
117	A	122	TYR	0	0.044	-0.010	20.609	0.007	0.007	0.000	0.000	0.000	0.000
118	A	123	GLY	0	0.032	0.023	21.142	0.009	0.009	0.000	0.000	0.000	0.000
119	A	124	GLH	0	-0.021	-0.017	21.083	0.012	0.012	0.000	0.000	0.000	0.000
120	A	125	ALA	0	0.037	0.019	17.524	0.014	0.014	0.000	0.000	0.000	0.000
121	A	126	ILE	0	-0.016	-0.009	16.461	0.016	0.016	0.000	0.000	0.000	0.000
122	A	127	LYS	1	0.886	0.961	17.056	-0.052	-0.052	0.000	0.000	0.000	0.000
123	A	128	LEU	0	0.037	0.020	14.409	0.029	0.029	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.009	0.009	11.460	0.047	0.047	0.000	0.000	0.000	0.000
125	A	130	TRP	0	-0.005	-0.023	12.248	0.066	0.066	0.000	0.000	0.000	0.000
126	A	131	ILE	0	0.001	0.018	12.651	0.042	0.042	0.000	0.000	0.000	0.000
127	A	132	LEU	0	0.020	0.020	8.019	0.065	0.065	0.000	0.000	0.000	0.000
128	A	133	GLN	0	-0.049	-0.017	8.785	0.215	0.215	0.000	0.000	0.000	0.000
129	A	134	SER	0	-0.068	-0.026	10.481	0.073	0.073	0.000	0.000	0.000	0.000
130	A	135	MET	0	-0.072	-0.047	9.032	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	136	NME	0	-0.029	0.050	9.876	0.105	0.105	0.000	0.000	0.000	0.000
132	A	144	HOH	0	-0.017	-0.009	21.678	0.000	0.000	0.000	0.000	0.000	0.000
133	A	146	HOH	0	-0.071	-0.045	21.293	0.000	0.000	0.000	0.000	0.000	0.000
134	A	147	HOH	0	0.027	0.020	25.813	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	148	HOH	0	-0.027	-0.025	22.961	0.003	0.003	0.000	0.000	0.000	0.000
136	A	149	HOH	0	-0.036	-0.022	19.465	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	150	HOH	0	-0.044	-0.033	22.406	0.002	0.002	0.000	0.000	0.000	0.000
138	A	151	HOH	0	-0.071	-0.060	25.953	0.000	0.000	0.000	0.000	0.000	0.000
139	A	152	HOH	0	-0.063	-0.047	9.885	0.029	0.029	0.000	0.000	0.000	0.000
140	A	153	HOH	0	-0.038	-0.018	24.107	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	154	HOH	0	0.002	0.002	22.891	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	155	HOH	0	0.031	0.032	20.423	0.000	0.000	0.000	0.000	0.000	0.000
143	A	156	HOH	0	-0.013	-0.016	20.714	0.001	0.001	0.000	0.000	0.000	0.000
144	A	157	HOH	0	0.018	0.007	24.209	0.003	0.003	0.000	0.000	0.000	0.000
145	A	158	HOH	0	0.011	0.006	29.181	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	159	HOH	0	0.000	-0.004	16.527	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	160	HOH	0	0.018	0.012	26.089	0.001	0.001	0.000	0.000	0.000	0.000
148	A	161	HOH	0	-0.014	-0.027	20.421	0.004	0.004	0.000	0.000	0.000	0.000
149	A	162	HOH	0	-0.032	-0.030	23.217	0.004	0.004	0.000	0.000	0.000	0.000
150	A	163	HOH	0	-0.032	-0.023	20.898	0.002	0.002	0.000	0.000	0.000	0.000
151	A	164	HOH	0	0.069	0.037	4.915	0.017	0.017	0.000	0.000	0.000	0.000
152	A	165	HOH	0	-0.003	-0.003	15.794	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	166	HOH	0	0.045	0.026	25.249	0.001	0.001	0.000	0.000	0.000	0.000
154	A	168	HOH	0	0.015	0.002	16.845	0.004	0.004	0.000	0.000	0.000	0.000
155	A	170	HOH	0	0.032	0.048	6.576	0.095	0.095	0.000	0.000	0.000	0.000
156	A	171	HOH	0	0.009	0.000	22.474	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	172	HOH	0	0.017	0.014	22.555	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	173	HOH	0	-0.003	0.002	23.761	0.003	0.003	0.000	0.000	0.000	0.000
159	A	174	HOH	0	-0.026	-0.026	18.619	0.010	0.010	0.000	0.000	0.000	0.000
160	A	175	HOH	0	-0.053	-0.048	15.157	-0.009	-0.009	0.000	0.000	0.000	0.000
161	A	176	HOH	0	0.048	0.023	12.898	-0.027	-0.027	0.000	0.000	0.000	0.000
162	A	177	HOH	0	-0.038	-0.033	17.326	0.002	0.002	0.000	0.000	0.000	0.000
163	A	178	HOH	0	-0.022	-0.009	21.348	0.008	0.008	0.000	0.000	0.000	0.000
164	A	179	HOH	0	-0.041	-0.030	23.046	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	180	HOH	0	-0.078	-0.067	13.168	-0.010	-0.010	0.000	0.000	0.000	0.000
166	A	181	HOH	0	-0.035	-0.027	32.783	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	182	HOH	0	-0.038	-0.032	21.244	0.003	0.003	0.000	0.000	0.000	0.000
168	A	184	HOH	0	-0.081	-0.048	23.757	0.002	0.002	0.000	0.000	0.000	0.000
169	A	186	HOH	0	-0.041	-0.036	25.263	0.003	0.003	0.000	0.000	0.000	0.000
170	A	187	HOH	0	-0.028	-0.022	22.332	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	188	HOH	0	-0.012	-0.010	17.916	0.011	0.011	0.000	0.000	0.000	0.000
172	A	190	HOH	0	-0.041	-0.033	27.947	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	191	HOH	0	-0.037	-0.029	31.634	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	192	HOH	0	-0.051	-0.037	18.695	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	193	HOH	0	-0.035	-0.018	25.496	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	194	HOH	0	-0.018	-0.042	27.545	0.001	0.001	0.000	0.000	0.000	0.000
177	A	195	HOH	0	0.026	0.021	39.307	0.000	0.000	0.000	0.000	0.000	0.000
178	A	196	HOH	0	-0.013	-0.020	24.261	0.000	0.000	0.000	0.000	0.000	0.000
179	A	197	HOH	0	-0.003	-0.009	22.420	0.005	0.005	0.000	0.000	0.000	0.000
180	A	198	HOH	0	-0.027	-0.010	13.195	0.004	0.004	0.000	0.000	0.000	0.000
181	A	199	HOH	0	-0.025	-0.018	12.051	0.000	0.000	0.000	0.000	0.000	0.000
182	A	200	HOH	0	-0.007	-0.010	15.293	0.019	0.019	0.000	0.000	0.000	0.000
183	A	201	HOH	0	0.024	0.019	20.031	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	202	HOH	0	-0.008	-0.017	33.952	0.001	0.001	0.000	0.000	0.000	0.000
185	A	203	HOH	0	-0.048	-0.044	21.959	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	204	HOH	0	-0.028	-0.019	33.681	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	205	HOH	0	0.016	0.009	14.166	-0.027	-0.027	0.000	0.000	0.000	0.000
188	A	206	HOH	0	-0.043	-0.030	22.538	0.000	0.000	0.000	0.000	0.000	0.000
189	A	207	HOH	0	0.024	0.004	15.619	-0.017	-0.017	0.000	0.000	0.000	0.000
190	A	208	HOH	0	-0.040	-0.033	28.929	0.002	0.002	0.000	0.000	0.000	0.000
191	A	209	HOH	0	-0.029	-0.024	26.322	0.002	0.002	0.000	0.000	0.000	0.000
192	A	210	HOH	0	0.054	0.024	25.126	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	211	HOH	0	0.001	0.005	22.753	0.004	0.004	0.000	0.000	0.000	0.000
194	A	212	HOH	0	-0.064	-0.031	27.960	0.000	0.000	0.000	0.000	0.000	0.000
195	A	213	HOH	0	0.044	0.055	23.931	0.003	0.003	0.000	0.000	0.000	0.000
196	A	214	HOH	0	-0.052	-0.034	27.883	0.002	0.002	0.000	0.000	0.000	0.000
197	A	215	HOH	0	-0.028	-0.024	25.035	0.002	0.002	0.000	0.000	0.000	0.000
198	A	216	HOH	0	-0.002	0.000	20.532	0.007	0.007	0.000	0.000	0.000	0.000
199	A	217	HOH	0	-0.039	-0.023	28.546	0.002	0.002	0.000	0.000	0.000	0.000
200	A	218	HOH	0	0.028	0.022	26.529	0.001	0.001	0.000	0.000	0.000	0.000
201	A	220	HOH	0	-0.015	-0.026	5.900	0.138	0.138	0.000	0.000	0.000	0.000
202	A	221	HOH	0	-0.043	-0.046	16.349	0.005	0.005	0.000	0.000	0.000	0.000
203	A	222	HOH	0	-0.029	-0.019	25.382	0.002	0.002	0.000	0.000	0.000	0.000
204	A	223	HOH	0	0.009	0.002	8.276	-0.059	-0.059	0.000	0.000	0.000	0.000
205	A	224	HOH	0	-0.056	-0.037	20.264	0.003	0.003	0.000	0.000	0.000	0.000
206	A	225	HOH	0	-0.030	-0.027	25.995	0.001	0.001	0.000	0.000	0.000	0.000
207	A	226	HOH	0	-0.040	-0.028	28.487	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	227	HOH	0	-0.028	-0.017	14.537	-0.013	-0.013	0.000	0.000	0.000	0.000
209	A	228	HOH	0	-0.034	-0.046	3.812	0.380	0.576	0.009	-0.098	-0.106	0.000
210	A	230	HOH	0	-0.015	-0.011	11.120	-0.041	-0.041	0.000	0.000	0.000	0.000
211	A	231	HOH	0	-0.095	-0.075	30.527	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	232	HOH	0	-0.023	-0.016	14.873	0.008	0.008	0.000	0.000	0.000	0.000
213	A	233	HOH	0	-0.030	-0.012	12.719	0.002	0.002	0.000	0.000	0.000	0.000
214	A	234	HOH	0	-0.027	-0.025	14.033	0.005	0.005	0.000	0.000	0.000	0.000
215	A	235	HOH	0	0.016	0.020	20.360	0.005	0.005	0.000	0.000	0.000	0.000
216	A	236	HOH	0	-0.037	-0.020	9.749	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	237	HOH	0	-0.041	-0.030	24.486	0.004	0.004	0.000	0.000	0.000	0.000
218	A	238	HOH	0	0.007	0.006	27.590	0.001	0.001	0.000	0.000	0.000	0.000
219	A	239	HOH	0	-0.006	-0.025	21.923	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	240	HOH	0	-0.023	-0.019	27.025	0.003	0.003	0.000	0.000	0.000	0.000
221	A	241	HOH	0	-0.037	-0.034	26.198	0.002	0.002	0.000	0.000	0.000	0.000
222	A	242	HOH	0	-0.049	-0.039	23.726	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	244	HOH	0	0.011	0.005	16.570	-0.010	-0.010	0.000	0.000	0.000	0.000
224	A	245	HOH	0	-0.034	-0.024	31.974	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	246	HOH	0	-0.008	-0.022	23.691	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	247	HOH	0	-0.053	-0.041	18.368	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	250	HOH	0	-0.019	-0.004	16.297	-0.019	-0.019	0.000	0.000	0.000	0.000
228	A	251	HOH	0	-0.033	-0.019	25.472	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	252	HOH	0	-0.032	-0.044	18.934	-0.005	-0.005	0.000	0.000	0.000	0.000
230	A	253	HOH	0	0.001	-0.001	22.103	0.003	0.003	0.000	0.000	0.000	0.000
231	A	254	HOH	0	-0.012	-0.043	9.418	0.057	0.057	0.000	0.000	0.000	0.000
232	A	265	HOH	0	-0.011	-0.012	11.105	0.007	0.007	0.000	0.000	0.000	0.000
233	A	272	HOH	0	-0.020	-0.030	28.056	0.000	0.000	0.000	0.000	0.000	0.000
234	A	276	HOH	0	0.005	-0.002	29.439	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	277	HOH	0	-0.018	-0.016	3.192	-0.173	0.422	0.104	-0.414	-0.284	-0.003
236	A	281	HOH	0	0.022	0.014	24.864	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	283	HOH	0	-0.031	-0.022	14.389	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	284	HOH	0	0.013	0.006	10.841	-0.049	-0.049	0.000	0.000	0.000	0.000
239	A	290	HOH	0	0.050	0.027	29.067	0.002	0.002	0.000	0.000	0.000	0.000
240	A	291	HOH	0	-0.061	-0.039	25.356	0.002	0.002	0.000	0.000	0.000	0.000
241	A	297	HOH	0	-0.009	-0.011	30.595	0.001	0.001	0.000	0.000	0.000	0.000
242	A	298	HOH	0	-0.019	-0.013	19.082	0.005	0.005	0.000	0.000	0.000	0.000
243	A	300	HOH	0	-0.017	-0.027	5.010	0.468	0.493	-0.001	-0.006	-0.018	0.000
244	A	301	HOH	0	0.022	0.013	7.074	0.077	0.077	0.000	0.000	0.000	0.000
245	A	302	HOH	0	0.020	0.015	16.670	-0.007	-0.007	0.000	0.000	0.000	0.000
246	A	304	HOH	0	0.048	0.025	23.897	0.003	0.003	0.000	0.000	0.000	0.000
247	A	305	HOH	0	-0.020	-0.018	24.067	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	306	HOH	0	-0.060	-0.065	8.374	0.018	0.018	0.000	0.000	0.000	0.000
249	A	307	HOH	0	-0.029	-0.018	29.750	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	308	HOH	0	-0.009	-0.032	20.002	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	313	HOH	0	0.066	0.074	6.538	-0.361	-0.361	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:ACE)